Structure of PDB 8ake Chain B Binding Site BS03

Receptor Information
>8ake Chain B (length=277) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KGKCGLPEIFDPPEELERKVWELARLVWQSSSVVFHTGAGISTASGIPDF
RGPHGVWTMEERGLAPKFDTTFESARPTQTHMALVQLERVGLLRFLVSQN
VDGLHVRSGFPRDKLAELHGNMFVEECAKCKTQYVRDTVVGTMGLKATGR
LCTVACRGELRDTILDWEDSLPDRDLALADEASRNADLSITLGTSLQIRP
SGNLPLATKRRGGRLVIVNLQPTKHDRHADLRIHGYVDEVMTRLMKHLGL
EIPAWDGPRVLERALPPLPRPPTPKLE
Ligand information
Ligand IDNCA
InChIInChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)
InChIKeyDFPAKSUCGFBDDF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(cnc1)C(=O)N
CACTVS 3.341NC(=O)c1cccnc1
ACDLabs 10.04O=C(N)c1cccnc1
FormulaC6 H6 N2 O
NameNICOTINAMIDE
ChEMBLCHEMBL1140
DrugBankDB02701
ZINCZINC000000005878
PDB chain8ake Chain B Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8ake Development of novel Sirtuin 6 inhibitors and activators based on a protein crystallography-based fragment screen
Resolution1.82 Å
Binding residue
(original residue number in PDB)		I61 P62 F64 N114 D116
Binding residue
(residue number reindexed from 1)		I47 P48 F50 N100 D102
Annotation score5
Enzymatic activity
Enzyme Commision number 2.3.1.-
2.3.1.286: protein acetyllysine N-acetyltransferase.
2.4.2.-
Gene Ontology

View graph for
Molecular Function
External links
PDB RCSB:8ake, PDBe:8ake, PDBj:8ake
PDBsum8ake
PubMed
UniProtQ8N6T7|SIR6_HUMAN NAD-dependent protein deacylase sirtuin-6 (Gene Name=SIRT6)

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